Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:01:14 UTC |
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Update Date | 2022-03-07 02:53:39 UTC |
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HMDB ID | HMDB0033306 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hymenoxin |
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Description | Hymenoxin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, hymenoxin is considered to be a flavonoid. Hymenoxin has been detected, but not quantified in, a few different foods, such as herbs and spices, peppermints (Mentha X piperita), and sunflowers (Helianthus annuus). This could make hymenoxin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hymenoxin. |
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Structure | COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 |
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Synonyms | Value | Source |
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2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one | MeSH | 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one | HMDB | 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one, 9ci | HMDB | 5,7-Dihydroxy-6,8,3',4'-tetramethoxyflavone | HMDB |
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Chemical Formula | C19H18O8 |
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Average Molecular Weight | 374.3414 |
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Monoisotopic Molecular Weight | 374.100167552 |
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IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one |
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Traditional Name | hymenoxin |
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CAS Registry Number | 56003-01-1 |
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SMILES | COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 |
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InChI Identifier | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 |
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InChI Key | QCOSAYZZNVASNN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 8-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 3p-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- O-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 215 - 216 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Hymenoxin,1TMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1OC | 3367.3 | Semi standard non polar | 33892256 | Hymenoxin,1TMS,isomer #2 | COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1OC | 3374.2 | Semi standard non polar | 33892256 | Hymenoxin,2TMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1OC | 3256.4 | Semi standard non polar | 33892256 | Hymenoxin,1TBDMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1OC | 3581.5 | Semi standard non polar | 33892256 | Hymenoxin,1TBDMS,isomer #2 | COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1OC | 3566.8 | Semi standard non polar | 33892256 | Hymenoxin,2TBDMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1OC | 3692.7 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Hymenoxin GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-0309000000-96803ea8fab2a40cfd73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hymenoxin GC-MS (2 TMS) - 70eV, Positive | splash10-0uk9-1302960000-53ae9c78d15826446588 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hymenoxin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hymenoxin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Positive-QTOF | splash10-004i-0009000000-2fe7f25a66d95e17bff6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Positive-QTOF | splash10-004i-0009000000-4e3eac65acb784849e8c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Positive-QTOF | splash10-01ta-0249000000-2cba7c00908453443715 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Negative-QTOF | splash10-00di-0009000000-acc70738885b350dd962 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Negative-QTOF | splash10-00di-0009000000-db2c4ca8a5537ca76e8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Negative-QTOF | splash10-0ufs-1179000000-f40d3a1601c4bd92fdcf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Negative-QTOF | splash10-00di-0009000000-1f27f17f2934275a863d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Negative-QTOF | splash10-0a4i-0009000000-4f32596de87dafc8d490 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Negative-QTOF | splash10-05fu-0159000000-df13e37ed0c045740853 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Positive-QTOF | splash10-004i-0009000000-8592cbcce079c9a0dd64 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Positive-QTOF | splash10-004i-0009000000-cc2705cd52375ce71521 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Positive-QTOF | splash10-01q9-0029000000-0dfe0f6387296aa867e0 | 2021-09-24 | Wishart Lab | View Spectrum |
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